3-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 817962
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-18(2)13(21)7-6-11-5-4-8-20(9-11)15(22)14-12(16)10-19(3)17-14/h10-11H,4-9H2,1-3H3
• InChIKey: HTCXBFAOONKXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.113637
• LogD (pH = 7.4): 1.1136373
• Log P: 1.1136373
• 摩尔折射率: 97.3626 cm^3
• 极化性: 32.62315 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4